GENERAL INFO

Title: /radicals Se2Pr2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337221
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C6H14Se2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -5040.37455621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0048 2.5405 2.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5530 -79.4990 -85.1083 -0.1535 0.0047 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -5040.37455621 Eh
Zero-point correction 0.189647 Eh
Thermal correction to Energy 0.202265 Eh
Thermal correction to Enthalpy 0.203209 Eh
Thermal correction to Gibbs Free Energy 0.147194 Eh
Sum of electronic and zero-point Energies -5040.184910 Eh
Sum of electronic and thermal Energies -5040.172292 Eh
Sum of electronic and thermal Enthalpies -5040.171347 Eh
Sum of electronic and thermal Free Energies -5040.227362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0048 2.5405 2.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5530 -79.4990 -85.1084 -0.1535 0.0047 0.0119

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